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Molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from Leishmania donovani
Leishmaniasis is one of the most neglected diseases with high morbidity and mortality rate. Severe side effects with existing drug and lack of proper vaccine encouraged us to design alternative models to combat the disease. We showed that PP1 of Leishmania donovani mediates immunomodulation in host...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Biomedical Informatics
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8573454/ https://www.ncbi.nlm.nih.gov/pubmed/34803271 http://dx.doi.org/10.6026/97320630016942 |
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author | Qureshi, Rahila Alaparthi, Malini Devi Eligati, Prathyusha Sai Hasan Razvi, Syed Rizwan Walvekar, Komal Paresh Afraa, Mohammad Sagurthi, Someswar Rao |
author_facet | Qureshi, Rahila Alaparthi, Malini Devi Eligati, Prathyusha Sai Hasan Razvi, Syed Rizwan Walvekar, Komal Paresh Afraa, Mohammad Sagurthi, Someswar Rao |
author_sort | Qureshi, Rahila |
collection | PubMed |
description | Leishmaniasis is one of the most neglected diseases with high morbidity and mortality rate. Severe side effects with existing drug and lack of proper vaccine encouraged us to design alternative models to combat the disease. We showed that PP1 of Leishmania donovani mediates immunomodulation in host macrophages needed for parasite survival. Therefore, it is of interest to report the molecular docking analysis of 512 isoflavone derivatives with the phosphatase 1 protein from Leishmania donovani to highlight compound 362 (5-hydroxy-5-{9-[2-methoxy-2-(2-methylfuran-3-yl) ethyl]-1H, 3H, 4H, 10bH-pyrano[4,3-c]chromen-3-yl}pentanoic acid) having good binding features and acceptable ADMET properties for further consideration. |
format | Online Article Text |
id | pubmed-8573454 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | Biomedical Informatics |
record_format | MEDLINE/PubMed |
spelling | pubmed-85734542021-11-18 Molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from Leishmania donovani Qureshi, Rahila Alaparthi, Malini Devi Eligati, Prathyusha Sai Hasan Razvi, Syed Rizwan Walvekar, Komal Paresh Afraa, Mohammad Sagurthi, Someswar Rao Bioinformation Research Article Leishmaniasis is one of the most neglected diseases with high morbidity and mortality rate. Severe side effects with existing drug and lack of proper vaccine encouraged us to design alternative models to combat the disease. We showed that PP1 of Leishmania donovani mediates immunomodulation in host macrophages needed for parasite survival. Therefore, it is of interest to report the molecular docking analysis of 512 isoflavone derivatives with the phosphatase 1 protein from Leishmania donovani to highlight compound 362 (5-hydroxy-5-{9-[2-methoxy-2-(2-methylfuran-3-yl) ethyl]-1H, 3H, 4H, 10bH-pyrano[4,3-c]chromen-3-yl}pentanoic acid) having good binding features and acceptable ADMET properties for further consideration. Biomedical Informatics 2020-11-30 /pmc/articles/PMC8573454/ /pubmed/34803271 http://dx.doi.org/10.6026/97320630016942 Text en © 2020 Biomedical Informatics https://creativecommons.org/licenses/by/3.0/This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License. |
spellingShingle | Research Article Qureshi, Rahila Alaparthi, Malini Devi Eligati, Prathyusha Sai Hasan Razvi, Syed Rizwan Walvekar, Komal Paresh Afraa, Mohammad Sagurthi, Someswar Rao Molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from Leishmania donovani |
title | Molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from Leishmania donovani |
title_full | Molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from Leishmania donovani |
title_fullStr | Molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from Leishmania donovani |
title_full_unstemmed | Molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from Leishmania donovani |
title_short | Molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from Leishmania donovani |
title_sort | molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from leishmania donovani |
topic | Research Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8573454/ https://www.ncbi.nlm.nih.gov/pubmed/34803271 http://dx.doi.org/10.6026/97320630016942 |
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